S-[3-(2-methoxy-6-nitrophenyl)prop-2-enyl] ethanethioate

C12H13NO4S — CID 169457896

IUPACS-[3-(2-methoxy-6-nitrophenyl)prop-2-enyl] ethanethioate
SMILESCOc1cccc([N+](=O)[O-])c1C=CCSC(C)=O
InChIInChI=1S/C12H13NO4S/c1-9(14)18-8-4-5-10-11(13(15)16)6-3-7-12(10)17-2/h3-7H,8H2,1-2H3
InChIKeyHGRXUJXLMYIDNP-UHFFFAOYSA-N
MW267.31 g/mol
LogP2.90
Rot. Bonds5

About S-[3-(2-methoxy-6-nitrophenyl)prop-2-enyl] ethanethioate

S-[3-(2-methoxy-6-nitrophenyl)prop-2-enyl] ethanethioate (PubChem CID 169457896) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is S-[3-(2-methoxy-6-nitrophenyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2-methoxy-6-nitrophenyl)prop-2-enyl] ethanethioate
PubChem CID169457896
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC NameS-[3-(2-methoxy-6-nitrophenyl)prop-2-enyl] ethanethioate
SMILESCOc1cccc([N+](=O)[O-])c1C=CCSC(C)=O
InChIInChI=1S/C12H13NO4S/c1-9(14)18-8-4-5-10-11(13(15)16)6-3-7-12(10)17-2/h3-7H,8H2,1-2H3
InChIKeyHGRXUJXLMYIDNP-UHFFFAOYSA-N
XLogP2.90
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[3-(2-chloro-6-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169458402
4-(2-methoxy-6-nitrophenyl)but-3-enal
CID 170482533
2-(4-chlorobut-1-enyl)-1-methoxy-3-nitrobenzene
CID 170499814
2-(3-acetylsulfanylprop-1-enyl)-6-methoxybenzoic acid
CID 169457797
S-[3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enyl] ethanethioate
CID 169457809
S-[3-(4-amino-2-nitrophenyl)prop-2-enyl] ethanethioate
CID 169457566
S-[3-(3-formyl-4-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457464
S-[3-[2-(difluoromethoxy)-6-fluorophenyl]prop-2-enyl] ethanethioate
CID 169457768
S-[3-[3-(chloromethyl)-4-methoxyphenyl]prop-2-enyl] ethanethioate
CID 169458502
S-[3-(4-chloro-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457080
S-[3-(4-chloro-2-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457076
N-ethyl-2-methoxy-6-nitroaniline
CID 89287909

Frequently Asked Questions

What is the IUPAC name of S-[3-(2-methoxy-6-nitrophenyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(2-methoxy-6-nitrophenyl)prop-2-enyl] ethanethioate (CID 169457896) is S-[3-(2-methoxy-6-nitrophenyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(2-methoxy-6-nitrophenyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(2-methoxy-6-nitrophenyl)prop-2-enyl] ethanethioate is COc1cccc([N+](=O)[O-])c1C=CCSC(C)=O.
What is the InChIKey of S-[3-(2-methoxy-6-nitrophenyl)prop-2-enyl] ethanethioate?
The InChIKey is HGRXUJXLMYIDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-9(14)18-8-4-5-10-11(13(15)16)6-3-7-12(10)17-2/h3-7H,8H2,1-2H3.
What are the key properties of S-[3-(2-methoxy-6-nitrophenyl)prop-2-enyl] ethanethioate?
S-[3-(2-methoxy-6-nitrophenyl)prop-2-enyl] ethanethioate has a molecular weight of 267.31 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-methoxy-6-nitrophenyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).